.Dd Oct 10, 2019
.Os "Open Babel" 3.1
.Dt obprobe 1 URM
.Sh NAME
.Nm obprobe
.Nd "create electrostatic probe grid"
.Sh SYNOPSIS
.Nm
.Op Ar OPTIONS
.Ar type
.Ar pchg
.Ar filename
.Sh DESCRIPTION
The
.Nm
tool creates a grid around a molecule, placing a probe
atom with a specified atom type and partial charge at each point to
calculate the MMFF94 energy. This can be used for docking experiments
to test hydrogen-bond affinity, electrostatic potential, etc.
Output is sent to standard output using the Gaussian Cube format.
.Sh OPTIONS
If no filename is given,
.Nm
will give all options including the example probes.
.Bl -tag -width flag
.It Fl s Ar stepsize
Set the resolution of the grid (stepsize)
.It Fl p Ar padding
Set the padding -- extra distance on each side of the box formed by
the molecule.
.It Ar type
MMFF94 atom type
.It Ar pchg
MMFF94 partial charge
.El
.Sh EXAMPLES
.Pp
Probe the file pyridines.sdf using a carbonyl oxygen -- a hydrogen
bond acceptor with partial charge \-0.57:
.Dl "obprobe 7 \-0.57 pyridines.sdf"
.Pp
Probe the file pyridines.sdf using a phenyl carbon atom -- a
hydrophobic atom with no partial charge:
.Dl "obprobe 37 0.0 pyridines.sdf"
.Sh SEE ALSO
.Xr obabel 1 .
.Pp
The web pages for Open Babel can be found at:
\%<\fBhttp://openbabel.org/\fR>
.Sh AUTHORS
The obprobe program was contributed by
.An Tim Vandermeersch.
.Pp
.An -nosplit
Open Babel is developed by a cast of many, including current maintainers
.An Geoff Hutchison ,
.An Chris Morley ,
.An Michael Banck ,
and innumerable others who have contributed fixes and additions.
For more contributors to Open Babel, see
\%<\fBhttp://openbabel.org/wiki/THANKS\fR>
.Sh COPYRIGHT
Copyright (C) 2006-2008 by Tim Vandermeersch
.br
Some portions Copyright (C) 2004-2008 by Geoffrey R. Hutchison and
other contributors.
.Pp
This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation version 2 of the License.
.Pp
This program is distributed in the hope that it will be useful, but
WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
General Public License for more details.
